[(3R,5R,8S,9R,10S,13R,14S,16S,17S)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate

Details

• Internal ID: 5a4eb1d2-140a-40c6-a1a8-59ef4c544ab8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3R,5R,8S,9R,10S,13R,14S,16S,17S)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC=O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@H]3CC[C@]5([C@@]4(C[C@@H]([C@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C36H54O14/c1-17-32(50-33-31(43)30(42)29(41)25(14-37)49-33)23(39)12-27(47-17)48-20-6-8-34(2)19(11-20)4-5-22-21(34)7-9-35(3)28(18-10-26(40)45-15-18)24(46-16-38)13-36(22,35)44/h10,16-17,19-25,27-33,37,39,41-44H,4-9,11-15H2,1-3H3/t17-,19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30+,31-,32-,33+,34+,35-,36+/m1/s1
• InChI Key: JSYPSFBOWMBWAC-IYEQQEIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₁₄
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.35135639 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	97.19%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.86%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.88%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.29%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.42%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.37%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.11%	96.21%
CHEMBL4208	P20618	Proteasome component C5	84.81%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.81%	94.33%
CHEMBL1871	P10275	Androgen Receptor	83.23%	96.43%
CHEMBL220	P22303	Acetylcholinesterase	83.15%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.96%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.86%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.41%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.80%	94.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.78%	94.23%
CHEMBL226	P30542	Adenosine A1 receptor	80.36%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 163004561
• LOTUS: LTS0254767
• wikiData: Q105134648